Wall clock time and date at job start Mon Jan 13 2020 18:19:28 AMSOL-version 7.1 by G. D. Hawkins, D. J. Giesen, G. C. Lynch, C. C. Chambers, I. Rossi, J. W. Storer, J. Li, J. D. Thompson, P. Winget, B. J. Lynch, D. Rinaldi, D. A. Liotard, C. J. Cramer, and D. G. Truhlar Copyright 2004 by Regents of the University of Minnesota. All rights reserved. Notice: recipients of this code are asked to comply with the user agreement in Section 1 of the documentation file. ******************************************************************************* * 1SCF - SCF CALCULATION WITHOUT GEOMETRY OPTIMIZATION * - USE EF ROUTINE FOR MINIMUM SEARCH (DEFAULT) * GEO-OK - OVERRIDE INTERATOMIC DISTANCE CHECK * TLIMIT= - A TIME OF 15. SECONDS REQUESTED * CHARGE - CHARGE ON SYSTEM= -1 * AM1 - THE AM1 HAMILTONIAN TO BE USED * SM5.42R - SM5.42R CALCULATIONS WILL BE PERFORMED * - CHARGE MODEL 2 WILL BE USED (CM2A) * - THE SOLVENT IS WATER ******************************************************************************* Atom NO. Chemical Bond length Bond angle Dihedral angle number (k) symbol (angstroms) (degrees) (degrees) (I) NA:I NB:NA:I NC:NB:NA:I NA NB NC 1 1 O 2 2 C 1.21925 * 1 3 3 O 1.21925 * 119.99479 * 2 1 4 4 C 1.50699 * 120.00221 * 179.71983 * 2 1 3 5 5 C 1.54255 * 110.78931 * 270.38560 * 4 2 1 6 6 C 1.52328 * 112.59084 * 142.80042 * 5 4 2 7 7 C 1.54263 * 112.58659 * 0.02562 * 6 5 4 8 8 C 1.50699 * 110.79060 * 217.19866 * 7 6 5 9 9 O 1.21290 * 119.99767 * 34.99847 * 8 7 6 10 10 N 1.34769 * 120.00214 * 214.99757 * 8 7 6 11 11 C 1.39926 * 120.00317 * 175.36007 * 10 8 7 12 12 C 1.38854 * 120.06943 * 35.33630 * 11 10 8 13 13 C 1.38134 * 119.92796 * 180.02562 * 12 11 10 14 14 C 1.38253 * 120.07319 * 0.02562 * 13 12 11 15 15 C 1.38305 * 120.14190 * 359.97438 * 14 13 12 16 Xx 1.80996 * 119.96729 * 180.02562 * 15 14 13 17 16 F 9.86429 * 129.26870 * 230.78683 * 6 1 2 18 17 F 1.61003 * 90.00233 * 315.00589 * 16 15 14 19 18 F 1.60997 * 89.99972 * 135.00191 * 16 15 14 20 19 F 1.61004 * 90.00008 * 45.00207 * 16 15 14 21 20 F 1.61001 * 90.00321 * 225.00305 * 16 15 14 22 21 C 1.38096 * 120.06748 * 359.68507 * 15 14 13 23 22 S 1.83956 * 110.78782 * 23.55002 * 4 2 1 24 23 H 1.09003 * 110.69767 * 146.86205 * 4 2 1 25 24 H 1.09001 * 108.87047 * 263.62268 * 5 4 2 26 25 H 1.09009 * 108.86650 * 21.98610 * 5 4 2 27 26 H 1.08998 * 108.86917 * 120.81654 * 6 5 4 28 27 H 1.09003 * 108.87095 * 239.18933 * 6 5 4 29 28 H 1.09000 * 110.78859 * 93.92811 * 7 6 5 30 29 H 0.97002 * 120.00023 * 355.36004 * 10 8 7 31 30 H 1.07999 * 120.03477 * 359.97438 * 12 11 10 32 31 H 1.08005 * 119.95999 * 180.02562 * 13 12 11 33 32 H 1.08004 * 119.93112 * 179.97438 * 14 13 12 34 33 H 1.08002 * 120.03385 * 179.97438 * 22 15 14 Note: An asterisk (*) indicates this parameter was or will be optimized. Cartesian coordinates (angstroms) NO. Atom X Y Z 1 8 0.0000 0.0000 0.0000 2 6 1.2192 0.0000 0.0000 3 8 1.8288 1.0560 0.0000 4 6 1.9728 -1.3050 0.0064 5 6 2.2382 -1.7770 1.4508 6 6 2.1285 -3.2888 1.6019 7 6 1.7784 -3.9930 0.2748 8 6 0.8460 -5.1525 0.5143 9 8 0.0043 -5.0839 1.3849 10 7 0.9474 -6.2655 -0.2388 11 6 0.1482 -7.3782 0.0459 12 6 -1.1492 -7.2029 0.5086 13 6 -1.9354 -8.3034 0.7893 14 6 -1.4317 -9.5784 0.6104 15 6 -0.1398 -9.7565 0.1496 16 9 1.0954 -12.9144 -0.2911 17 9 -0.0932 -11.8647 1.3420 18 9 1.1222 -10.9911 -1.5089 19 9 -0.8580 -11.8650 -0.8025 20 9 1.8872 -10.9908 0.6356 21 6 0.6489 -8.6604 -0.1394 22 16 0.9339 -2.6621 -0.6741 23 1 2.9049 -1.2145 -0.5515 24 1 3.2403 -1.4651 1.7451 25 1 1.5152 -1.3030 2.1149 26 1 3.0798 -3.6766 1.9660 27 1 1.3548 -3.5145 2.3358 28 1 2.6817 -4.3244 -0.2373 29 1 1.5745 -6.2952 -0.9783 30 1 -1.5428 -6.2071 0.6497 31 1 -2.9447 -8.1676 1.1488 32 1 -2.0483 -10.4373 0.8310 33 1 1.6577 -8.8001 -0.4988 RHF calculation, no. of doubly occupied orbitals= 62 REFERENCES FOR PARAMETERS IN GAS-PHASE HAMILTONIAN: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) F: (AM1): M.J.S. DEWAR AND E. G. ZOEBISCH, THEOCHEM, 180, 1 (1988). S: (AM1): M.J.S. DEWAR, Y.-C. YUAN, INORGANIC CHEM., 29, 589 (1990) REFERENCE FOR CHARGE MODEL 2: J. Li, J. Xing, C. J. Cramer, and D. G. Truhlar, J. Chem. Phys. 111 (1999) 885. REFERENCE FOR THE PARAMETERIZATION OF THE SM5.42R SOLVATION MODEL: J. Li, T. Zhu, G. D. Hawkins, P. Winget, D. A. Liotard, C. J. Cramer, and D. G. Truhlar, Theor. Chem. Acc. 103 (1999) 9-63 P. Winget, J. D. Thompson C. J. Cramer,and D. G. Truhlar, J. Phys. Chem. B. submitted. SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE SCF OSCILLATION -- NSTAR INDEX INCREASED BY ONE CHARGE=-1 AM1 1SCF TLIMIT=15 GEO-OK SM5.42R & SOLVNT=WATER REAL300000674717.mol2 34 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED SCF FIELD WAS ACHIEVED Wall clock time and date at job start Mon Jan 13 2020 18:19:28 Heat of formation + Delta-G solvation = 208.603684 kcal Electronic energy + Delta-G solvation = -29386.403032 eV Core-core repulsion = 23933.007495 eV Total energy + Delta-G solvation = -5453.395537 eV No. of doubly occupied orbitals = 62 Molecular weight (most abundant/longest-lived isotopes) = 344.052 amu Computer time = 35.45 seconds Orbital eigenvalues (eV) -44.32353 -44.18059 -44.12231 -44.02657 -43.47235 -42.21562 -40.29092 -39.80531 -36.68754 -36.25785 -35.01451 -32.57441 -32.16085 -30.58234 -27.30671 -24.50392 -24.26310 -22.39739 -21.75188 -20.40621 -19.16854 -18.52747 -18.05210 -17.68413 -17.04564 -16.94871 -16.14551 -15.91473 -15.85279 -15.55349 -15.26702 -15.21237 -15.15314 -14.97710 -14.88529 -14.69999 -14.27803 -14.12408 -14.09364 -13.99902 -13.97783 -13.84424 -13.65215 -13.59045 -13.55006 -13.51140 -13.26676 -13.18618 -12.47732 -12.24037 -12.10020 -11.85176 -11.58268 -11.43979 -11.34054 -10.96664 -10.80341 -10.46480 -10.36849 -9.93111 -9.79480 -8.71619 -5.19641 -4.73711 -3.19659 -0.73012 -0.59339 0.28123 1.12601 1.38261 1.59662 1.98911 2.77769 2.85654 3.05262 3.19212 3.28873 3.42471 3.60713 3.69856 3.71805 3.93524 4.07228 4.13344 4.17319 4.37639 4.39609 4.52891 4.63979 4.75209 4.83031 4.88379 5.02182 5.08992 5.16409 5.91258 6.64170 7.85134 8.17767 Molecular weight = 344.05amu Principal moments of inertia in cm(-1) A = 0.027568 B = 0.002468 C = 0.002410 Principal moments of inertia in units of 10**(-40)*gram-cm**2 A = 1015.410552 B =11342.610336 C =11613.964401 Net atomic charges, atomic populations, and dipole contributions calculated with CM2 Atom NO. Type Charge No. of electrons 1 O -0.709 6.709 2 C 0.488 3.512 3 O -0.730 6.730 4 C -0.094 4.094 5 C -0.103 4.103 6 C -0.104 4.104 7 C -0.069 4.069 8 C 0.552 3.448 9 O -0.513 6.513 10 N -0.649 5.649 11 C 0.212 3.788 12 C -0.108 4.108 13 C -0.007 4.007 14 C -0.115 4.115 15 C 0.352 3.648 16 F -0.219 7.219 17 F -0.151 7.151 18 F -0.168 7.168 19 F -0.155 7.155 20 F -0.164 7.164 21 C -0.144 4.144 22 S -0.247 6.247 23 H 0.109 0.891 24 H 0.098 0.902 25 H 0.044 0.956 26 H 0.122 0.878 27 H 0.082 0.918 28 H 0.162 0.838 29 H 0.439 0.561 30 H 0.175 0.825 31 H 0.229 0.771 32 H 0.195 0.805 33 H 0.191 0.809 For the charges calculated by CM2: Dipole moment (debyes) X Y Z Total from point charges -1.697 -22.445 2.129 22.609 Note: The Mulliken population analysis charges presented below were not used in the solvation calculation but are provided for completeness. The chosen solvation model uses CM2 partial charges for calculating solvation energies. Net atomic charges, atomic populations, and dipole contributions using Mulliken population analysis Atom NO. Type Charge No. of electrons 1 O -0.625 6.625 2 C 0.324 3.676 3 O -0.649 6.649 4 C -0.225 4.225 5 C -0.142 4.142 6 C -0.142 4.142 7 C -0.200 4.200 8 C 0.338 3.662 9 O -0.387 6.387 10 N -0.296 5.296 11 C 0.116 3.884 12 C -0.128 4.128 13 C -0.024 4.024 14 C -0.133 4.133 15 C 0.346 3.654 16 F -0.219 7.219 17 F -0.150 7.150 18 F -0.167 7.167 19 F -0.154 7.154 20 F -0.162 7.162 21 C -0.164 4.164 22 S -0.020 6.020 23 H 0.127 0.873 24 H 0.116 0.884 25 H 0.063 0.937 26 H 0.141 0.859 27 H 0.101 0.899 28 H 0.179 0.821 29 H 0.281 0.719 30 H 0.192 0.808 31 H 0.245 0.755 32 H 0.212 0.788 33 H 0.208 0.792 Dipole moment (debyes) X Y Z Total from point charges -3.373 -21.896 1.943 22.240 hybrid contribution 2.085 -0.926 -0.059 2.283 sum -1.288 -22.823 1.884 22.937 Atomic orbital electron populations 1.90640 1.19158 1.90845 1.61888 1.18528 0.86232 0.87228 0.75571 1.90629 1.74475 1.36020 1.63778 1.25201 1.00489 0.96651 1.00168 1.21799 1.03330 0.96345 0.92740 1.21946 1.05537 0.91623 0.95120 1.24092 1.01209 0.93916 1.00750 1.19933 0.83810 0.82280 0.80165 1.90729 1.34685 1.80342 1.32950 1.43397 1.41912 1.10383 1.33948 1.17166 0.89915 0.82392 0.98973 1.22243 0.90986 1.03324 0.96243 1.21830 1.02148 0.83539 0.94916 1.22242 0.89829 1.00677 1.00542 1.27114 0.88877 0.41280 1.08128 2.00000 1.38571 1.91375 1.91935 1.99920 1.44379 1.96946 1.73764 1.99919 1.64505 1.73493 1.78734 1.99918 1.19697 1.96757 1.99024 1.99919 1.42238 1.74308 1.99765 1.21214 1.04539 0.84758 1.05870 1.88166 1.52009 1.02310 1.59539 0.87329 0.88393 0.93722 0.85938 0.89896 0.82053 0.71903 0.80830 0.75466 0.78847 0.79245 Number of geometries 1 Number of calculations of the screened coulomb radii 15 The total number of SCF iterations 892. Note: The number of geometries may not correspond to the number of cycles due to rejected geometry changes. In the following table subtotal= G_P + SS G_CDS. Atom Chem. CM2 G_P Area Sigma k SS G_CDS Subtotal M number symbol chg. (kcal) (Ang**2) cal/(Ang**2) (kcal) (kcal) value 1 O -0.71 -49.44 17.13 19.04 0.33 -49.11 16 2 C 0.49 30.75 7.10 71.24 0.51 31.25 16 3 O -0.73 -51.10 18.00 19.04 0.34 -50.76 16 4 C -0.09 -4.19 3.80 30.27 0.12 -4.07 16 5 C -0.10 -3.57 5.92 30.80 0.18 -3.39 16 6 C -0.10 -2.45 5.89 30.80 0.18 -2.27 16 7 C -0.07 -1.44 3.72 30.28 0.11 -1.33 16 8 C 0.55 10.05 6.83 87.66 0.60 10.65 16 9 O -0.51 -12.24 13.29 -3.06 -0.04 -12.28 16 10 N -0.65 -6.48 5.34 -303.51 -1.62 -8.10 16 11 C 0.21 1.97 6.29 38.15 0.24 2.21 16 12 C -0.11 -0.86 8.70 22.39 0.19 -0.67 16 13 C -0.01 -0.01 10.04 22.25 0.22 0.21 16 14 C -0.11 -0.75 8.62 22.29 0.19 -0.56 16 15 C 0.35 4.84 4.82 22.25 0.11 4.95 16 16 F -0.22 -8.15 16.66 44.97 0.75 -7.40 16 17 F -0.15 -4.08 15.31 44.97 0.69 -3.40 16 18 F -0.17 -4.68 15.30 44.97 0.69 -4.00 16 19 F -0.16 -4.16 15.30 44.97 0.69 -3.47 16 20 F -0.16 -4.62 15.32 44.97 0.69 -3.93 16 21 C -0.14 -1.44 8.54 22.39 0.19 -1.25 16 22 S -0.25 -9.16 21.55 -56.49 -1.22 -10.37 16 23 H 0.11 4.40 8.14 -2.39 -0.02 4.38 16 24 H 0.10 2.88 8.14 -2.39 -0.02 2.86 16 25 H 0.04 1.84 7.77 -2.38 -0.02 1.82 16 26 H 0.12 1.82 8.14 -2.39 -0.02 1.80 16 27 H 0.08 2.16 6.88 -2.39 -0.02 2.14 16 28 H 0.16 1.89 8.13 -2.39 -0.02 1.87 16 29 H 0.44 1.71 8.82 -92.71 -0.82 0.89 16 30 H 0.17 1.98 6.24 -2.91 -0.02 1.96 16 31 H 0.23 -1.39 8.06 -2.91 -0.02 -1.42 16 32 H 0.19 0.82 7.39 -2.91 -0.02 0.80 16 33 H 0.19 1.63 7.39 -2.91 -0.02 1.61 16 Total: -1.00 -101.50 318.56 3.12 -98.38 By element: Atomic # 1 Polarization: 19.73 SS G_CDS: -1.01 Total: 18.72 kcal Atomic # 6 Polarization: 32.89 SS G_CDS: 2.84 Total: 35.73 kcal Atomic # 7 Polarization: -6.48 SS G_CDS: -1.62 Total: -8.10 kcal Atomic # 8 Polarization: -112.78 SS G_CDS: 0.63 Total: -112.15 kcal Atomic # 9 Polarization: -25.70 SS G_CDS: 3.50 Total: -22.20 kcal Atomic # 16 Polarization: -9.16 SS G_CDS: -1.22 Total: -10.37 kcal Total: -101.50 3.12 -98.38 kcal The number of atoms in the molecule is 33 The average number of expansion shells was 16.00 The maximum number of expansion shells was 16 The minimum number of expansion shells was 16 **** NOTA BENE **** This is the net solvation energy for this exact molecular structure (nuclear and electronic)! The standard-state solvation energy should be obtained as the difference between the heat of formation plus delta-G solvation for the relaxed solvated system and that for the relaxed gas-phase system. REAL300000674717.mol2 34 1SCF run This is a breakdown of the solvation energy calculated without geometric relaxation in solution: (1) E-EN(sol) electronic-nuclear energy of solute 306.982 kcal (2) G-P(sol) polarization free energy of solvation -101.502 kcal (3) G-ENP(sol) elect.-nuc.-pol. free energy of system 205.480 kcal (4) G-CDS(sol) cavity-dispersion-solvent structure free energy 3.124 kcal (5) G-P-CDS(sol) = G-P(sol) + G-CDS(sol) = (2) + (4) -98.378 kcal (6) G-S(sol) free energy of system = (1) + (5) 208.604 kcal 1SCF WAS SPECIFIED, SO GEOMETRY OPTIMIZATION WAS NOT USED Total computer time = 35.45 seconds